Electronic structure of new graphene polymorphous types
A.E. Kochengin, E.A. Belenkov
DOI: 10.26456/pcascnn/2016.8.186
Original article
Abstract: The structure of new polymorphic types of graphene was obtained as a result of different variants of linking of carbyne chains. Geometrically optimized structure and a number of properties of modelling derived layers were calculated using the density functional theory in the gradient approximation. As a result of calculations, the possibility of the stable existence of fifteen new polymorphic types of graphene were established, composed of carbon atoms in two or three different crystallographic positions. The band gap of eight polymorphs is zero, and for the rest is from 0,13 to 0,59 eV. The energy of sublimation for polymorphs L 4-6-8a, L4-6-8b, L4-6-8c, L4-6-8e and L4-6-8f was higher than the values of the sublimation energy of main polymorphs of graphene (L4-8 , L3-12 and L 4-6-12), but lower than the energy of atomization of hexagonal graphene.
Keywords: graphene, polymorphism, electronic structure, computer modeling
- A.E. Kochengin
- E.A. Belenkov
Reference:
Kochengin, A.E. Electronic structure of new graphene polymorphous types / A.E. Kochengin, E.A. Belenkov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2016. — I. 8. — P. 186-194. DOI: 10.26456/pcascnn/2016.8.186. (In Russian).
Full article (in Russian): download PDF file
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